REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x0p_1_G DATA FIRST_RESID 6002 DATA SEQUENCE GLHRLIYLSC ATDGLSYPDL RDIMAKSEVN NLRDGITGML CYGNGMFLQT DATA SEQUENCE LEGDRQKVSE TYARILKDPR HHSAEIVEFK AIEERTFINW SMRLVQLGEM DATA SEQUENCE DSDTIRRLRL KYSPAATFQP RSMTAEQCFR FLKELYDMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6002 G HA2 0.000 nan 3.960 nan 0.000 0.244 6002 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6002 G C 0.000 174.983 174.900 0.138 0.000 0.946 6002 G CA 0.000 45.177 45.100 0.129 0.000 0.502 6003 L N 0.830 122.011 121.223 -0.070 0.000 2.319 6003 L HA 0.762 5.102 4.340 -0.000 0.000 0.280 6003 L C -0.366 176.285 176.870 -0.365 0.000 1.099 6003 L CA -0.284 54.500 54.840 -0.093 0.000 0.828 6003 L CB 0.039 42.043 42.059 -0.091 0.000 1.150 6003 L HN 0.634 nan 8.230 nan 0.000 0.442 6004 H N 3.182 122.179 119.070 -0.121 0.000 2.894 6004 H HA 0.722 5.278 4.556 -0.000 0.000 0.368 6004 H C -0.955 174.202 175.328 -0.284 0.000 1.181 6004 H CA -0.885 54.990 56.048 -0.289 0.000 1.146 6004 H CB 1.405 30.878 29.762 -0.481 0.000 1.839 6004 H HN 0.566 nan 8.280 nan 0.000 0.557 6005 R N 1.641 121.968 120.500 -0.289 0.000 2.532 6005 R HA 0.508 4.848 4.340 -0.000 0.000 0.297 6005 R C -1.865 174.289 176.300 -0.243 0.000 0.984 6005 R CA -0.981 55.016 56.100 -0.171 0.000 0.884 6005 R CB 1.147 31.409 30.300 -0.063 0.000 1.182 6005 R HN 0.515 nan 8.270 nan 0.000 0.442 6006 L N 5.523 126.710 121.223 -0.061 0.000 2.334 6006 L HA 0.653 4.993 4.340 -0.000 0.000 0.276 6006 L C -1.466 175.461 176.870 0.095 0.000 1.014 6006 L CA -0.346 54.549 54.840 0.093 0.000 0.815 6006 L CB 1.588 43.801 42.059 0.257 0.000 1.268 6006 L HN 0.682 nan 8.230 nan 0.000 0.428 6007 I N 5.473 126.108 120.570 0.109 0.000 2.533 6007 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 6007 I C -1.330 174.876 176.117 0.149 0.000 1.056 6007 I CA -0.710 60.641 61.300 0.084 0.000 1.057 6007 I CB 1.873 39.915 38.000 0.070 0.000 1.240 6007 I HN 0.781 nan 8.210 nan 0.000 0.423 6008 Y N 6.038 126.370 120.300 0.053 0.000 2.638 6008 Y HA 0.819 5.368 4.550 -0.000 0.000 0.335 6008 Y C -1.949 174.032 175.900 0.134 0.000 1.155 6008 Y CA -1.434 56.716 58.100 0.083 0.000 1.046 6008 Y CB 1.234 39.768 38.460 0.123 0.000 1.303 6008 Y HN 0.409 nan 8.280 nan 0.000 0.460 6009 L N 0.893 122.241 121.223 0.208 0.000 2.327 6009 L HA 1.039 5.379 4.340 -0.000 0.000 0.258 6009 L C -0.534 176.538 176.870 0.338 0.000 1.024 6009 L CA -0.711 54.205 54.840 0.125 0.000 0.825 6009 L CB 2.011 44.099 42.059 0.049 0.000 1.386 6009 L HN 1.089 nan 8.230 nan 0.000 0.417 6010 S N -0.804 115.078 115.700 0.302 0.000 2.611 6010 S HA 0.719 5.189 4.470 -0.000 0.000 0.268 6010 S C -1.265 173.439 174.600 0.174 0.000 1.156 6010 S CA -0.809 57.554 58.200 0.271 0.000 0.817 6010 S CB 0.987 64.473 63.200 0.476 0.000 1.122 6010 S HN 0.934 nan 8.310 nan 0.000 0.466 6011 C N 2.318 121.584 119.300 -0.057 0.000 2.303 6011 C HA 0.882 5.342 4.460 -0.000 0.000 0.326 6011 C C 1.105 176.018 174.990 -0.128 0.000 1.285 6011 C CA -0.282 58.615 59.018 -0.201 0.000 1.675 6011 C CB -0.060 27.382 27.740 -0.497 0.000 2.289 6011 C HN 1.070 nan 8.230 nan 0.000 0.512 6012 A N 3.594 126.426 122.820 0.020 0.000 2.488 6012 A HA 0.452 4.772 4.320 -0.000 0.000 0.249 6012 A C 0.635 178.332 177.584 0.187 0.000 1.083 6012 A CA 0.274 52.392 52.037 0.135 0.000 0.768 6012 A CB 0.000 18.991 19.000 -0.015 0.000 1.017 6012 A HN 0.877 nan 8.150 nan 0.000 0.496 6013 T N 2.906 117.635 114.554 0.292 0.000 2.940 6013 T HA 0.100 4.450 4.350 -0.000 0.000 0.309 6013 T C 0.120 174.930 174.700 0.184 0.000 1.056 6013 T CA 0.114 62.399 62.100 0.308 0.000 1.137 6013 T CB 0.018 69.042 68.868 0.260 0.000 0.976 6013 T HN 0.653 nan 8.240 nan 0.000 0.547 6014 D N 1.752 122.244 120.400 0.152 0.000 2.525 6014 D HA 0.245 4.885 4.640 -0.000 0.000 0.235 6014 D C 1.416 177.758 176.300 0.070 0.000 1.137 6014 D CA 1.352 55.409 54.000 0.094 0.000 0.868 6014 D CB 0.434 41.273 40.800 0.066 0.000 1.180 6014 D HN 0.903 nan 8.370 nan 0.000 0.465 6015 G N 1.294 110.126 108.800 0.053 0.000 2.194 6015 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.236 6015 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.236 6015 G C 0.366 175.284 174.900 0.030 0.000 0.987 6015 G CA -0.011 45.108 45.100 0.033 0.000 0.635 6015 G HN 0.525 nan 8.290 nan 0.000 0.520 6016 L N 2.866 124.118 121.223 0.048 0.000 2.628 6016 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 6016 L C 0.860 177.726 176.870 -0.007 0.000 1.209 6016 L CA 1.183 56.038 54.840 0.026 0.000 0.930 6016 L CB 0.469 42.536 42.059 0.014 0.000 1.183 6016 L HN 0.718 nan 8.230 nan 0.000 0.492 6017 S N 2.827 118.518 115.700 -0.015 0.000 2.709 6017 S HA 0.391 4.861 4.470 -0.000 0.000 0.302 6017 S C 1.050 175.686 174.600 0.061 0.000 1.127 6017 S CA -0.738 57.439 58.200 -0.038 0.000 0.905 6017 S CB 0.426 63.587 63.200 -0.064 0.000 1.151 6017 S HN 0.604 nan 8.310 nan 0.000 0.510 6018 Y N 1.490 121.783 120.300 -0.012 0.000 2.062 6018 Y HA -0.149 4.401 4.550 -0.000 0.000 0.276 6018 Y C -0.226 175.660 175.900 -0.022 0.000 1.189 6018 Y CA 1.734 59.824 58.100 -0.016 0.000 1.130 6018 Y CB -1.599 36.862 38.460 0.001 0.000 0.959 6018 Y HN 0.577 nan 8.280 nan 0.000 0.499 6019 P HA -0.174 nan 4.420 nan 0.000 0.218 6019 P C 0.520 177.847 177.300 0.045 0.000 1.148 6019 P CA 1.882 65.029 63.100 0.079 0.000 0.822 6019 P CB -0.059 31.676 31.700 0.058 0.000 0.784 6020 D N 0.165 120.589 120.400 0.040 0.000 2.097 6020 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 6020 D C 2.280 178.582 176.300 0.003 0.000 0.984 6020 D CA 0.975 54.986 54.000 0.018 0.000 0.826 6020 D CB -0.440 40.371 40.800 0.018 0.000 0.973 6020 D HN 0.235 nan 8.370 nan 0.000 0.460 6021 L N 0.511 121.738 121.223 0.006 0.000 2.083 6021 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 6021 L C 2.660 179.517 176.870 -0.021 0.000 1.083 6021 L CA 1.015 55.847 54.840 -0.014 0.000 0.752 6021 L CB -0.285 41.767 42.059 -0.013 0.000 0.899 6021 L HN -0.101 nan 8.230 nan 0.000 0.433 6022 R N 0.165 120.661 120.500 -0.008 0.000 2.073 6022 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 6022 R C 2.022 178.312 176.300 -0.017 0.000 1.134 6022 R CA 1.907 57.997 56.100 -0.016 0.000 0.952 6022 R CB -0.466 29.831 30.300 -0.006 0.000 0.850 6022 R HN 0.312 nan 8.270 nan 0.000 0.433 6023 D N 0.150 120.544 120.400 -0.011 0.000 2.144 6023 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 6023 D C 1.644 177.926 176.300 -0.029 0.000 0.984 6023 D CA 1.127 55.118 54.000 -0.014 0.000 0.834 6023 D CB 0.052 40.846 40.800 -0.009 0.000 0.955 6023 D HN 0.172 nan 8.370 nan 0.000 0.465 6024 I N -0.156 120.388 120.570 -0.045 0.000 2.179 6024 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 6024 I C 2.207 178.288 176.117 -0.061 0.000 1.088 6024 I CA 0.675 61.930 61.300 -0.074 0.000 1.357 6024 I CB -0.260 37.666 38.000 -0.122 0.000 1.051 6024 I HN 0.179 nan 8.210 nan 0.000 0.409 6025 M N 0.451 120.021 119.600 -0.049 0.000 2.086 6025 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 6025 M C 2.649 178.939 176.300 -0.017 0.000 1.067 6025 M CA 1.980 57.258 55.300 -0.036 0.000 1.116 6025 M CB -1.483 31.093 32.600 -0.039 0.000 1.348 6025 M HN 0.299 nan 8.290 nan 0.000 0.407 6026 A N 0.811 123.623 122.820 -0.014 0.000 1.873 6026 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 6026 A C 2.519 180.103 177.584 -0.000 0.000 1.193 6026 A CA 3.418 55.453 52.037 -0.003 0.000 0.629 6026 A CB -1.163 17.835 19.000 -0.004 0.000 0.826 6026 A HN 0.501 nan 8.150 nan 0.000 0.447 6027 K N -0.617 119.778 120.400 -0.009 0.000 2.097 6027 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 6027 K C 2.260 178.860 176.600 -0.001 0.000 1.050 6027 K CA 1.931 58.214 56.287 -0.006 0.000 0.938 6027 K CB -1.233 31.258 32.500 -0.016 0.000 0.718 6027 K HN 0.512 nan 8.250 nan 0.000 0.442 6028 S N 0.983 116.679 115.700 -0.007 0.000 2.359 6028 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 6028 S C 2.090 176.706 174.600 0.027 0.000 1.035 6028 S CA 1.645 59.848 58.200 0.004 0.000 1.018 6028 S CB -0.219 62.975 63.200 -0.009 0.000 0.876 6028 S HN 0.756 nan 8.310 nan 0.000 0.448 6029 E N 0.553 120.772 120.200 0.032 0.000 2.085 6029 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 6029 E C 2.131 178.760 176.600 0.048 0.000 0.994 6029 E CA 1.304 57.736 56.400 0.054 0.000 0.801 6029 E CB -0.285 29.450 29.700 0.057 0.000 0.743 6029 E HN 0.261 nan 8.360 nan 0.000 0.453 6030 V N 2.136 122.070 119.914 0.033 0.000 2.307 6030 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 6030 V C 1.858 177.969 176.094 0.029 0.000 1.045 6030 V CA 1.699 64.016 62.300 0.029 0.000 1.024 6030 V CB -0.469 31.366 31.823 0.020 0.000 0.651 6030 V HN 0.282 nan 8.190 nan 0.000 0.449 6031 N N 0.621 119.337 118.700 0.026 0.000 2.171 6031 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 6031 N C 1.657 177.189 175.510 0.037 0.000 1.021 6031 N CA 1.229 54.295 53.050 0.027 0.000 0.854 6031 N CB -0.482 38.018 38.487 0.020 0.000 0.994 6031 N HN 0.453 nan 8.380 nan 0.000 0.426 6032 N N 1.505 120.232 118.700 0.045 0.000 2.142 6032 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 6032 N C 1.893 177.437 175.510 0.058 0.000 1.023 6032 N CA 0.256 53.341 53.050 0.058 0.000 0.852 6032 N CB -0.516 38.013 38.487 0.070 0.000 0.998 6032 N HN 0.222 nan 8.380 nan 0.000 0.424 6033 L N 1.076 122.333 121.223 0.056 0.000 2.042 6033 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 6033 L C 2.573 179.468 176.870 0.040 0.000 1.076 6033 L CA 1.355 56.225 54.840 0.050 0.000 0.749 6033 L CB -0.104 41.984 42.059 0.048 0.000 0.893 6033 L HN 0.122 nan 8.230 nan 0.000 0.432 6034 R N -0.305 120.217 120.500 0.036 0.000 2.081 6034 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 6034 R C 1.003 177.322 176.300 0.033 0.000 1.131 6034 R CA 1.938 58.057 56.100 0.031 0.000 0.960 6034 R CB -0.215 30.101 30.300 0.026 0.000 0.856 6034 R HN 0.460 nan 8.270 nan 0.000 0.436 6035 D N -1.012 119.412 120.400 0.039 0.000 2.328 6035 D HA 0.114 4.753 4.640 -0.000 0.000 0.221 6035 D C 0.762 177.091 176.300 0.049 0.000 1.072 6035 D CA 0.853 54.878 54.000 0.043 0.000 0.850 6035 D CB 0.649 41.478 40.800 0.047 0.000 0.922 6035 D HN 0.520 nan 8.370 nan 0.000 0.516 6036 G N 1.427 110.255 108.800 0.047 0.000 2.179 6036 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 6036 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 6036 G C 0.299 175.235 174.900 0.060 0.000 1.010 6036 G CA -0.094 45.036 45.100 0.049 0.000 0.736 6036 G HN 0.381 nan 8.290 nan 0.000 0.513 6037 I N 1.303 121.913 120.570 0.068 0.000 2.428 6037 I HA 0.575 4.745 4.170 -0.000 0.000 0.296 6037 I C 0.934 177.106 176.117 0.091 0.000 0.985 6037 I CA 0.056 61.404 61.300 0.080 0.000 1.260 6037 I CB 1.724 39.774 38.000 0.082 0.000 1.389 6037 I HN 0.310 nan 8.210 nan 0.000 0.484 6038 T N 1.486 116.102 114.554 0.103 0.000 2.887 6038 T HA 0.949 5.299 4.350 -0.000 0.000 0.292 6038 T C -0.262 174.515 174.700 0.127 0.000 1.087 6038 T CA -0.572 61.609 62.100 0.135 0.000 1.009 6038 T CB 2.372 71.329 68.868 0.148 0.000 1.203 6038 T HN 0.986 nan 8.240 nan 0.000 0.518 6039 G N -0.148 108.747 108.800 0.157 0.000 2.344 6039 G HA2 0.457 4.417 3.960 -0.000 0.000 0.282 6039 G HA3 0.457 4.417 3.960 -0.000 0.000 0.282 6039 G C -1.981 172.935 174.900 0.028 0.000 1.281 6039 G CA -0.406 44.705 45.100 0.019 0.000 0.877 6039 G HN 1.058 nan 8.290 nan 0.000 0.494 6040 M N -0.198 119.305 119.600 -0.162 0.000 2.413 6040 M HA 0.729 5.209 4.480 -0.000 0.000 0.287 6040 M C -2.233 174.001 176.300 -0.109 0.000 1.186 6040 M CA -0.915 54.336 55.300 -0.082 0.000 0.927 6040 M CB 2.280 34.864 32.600 -0.026 0.000 1.715 6040 M HN 0.862 nan 8.290 nan 0.000 0.478 6041 L N 4.777 125.969 121.223 -0.052 0.000 2.325 6041 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 6041 L C -1.650 175.258 176.870 0.063 0.000 1.004 6041 L CA -0.189 54.640 54.840 -0.018 0.000 0.823 6041 L CB 1.527 43.562 42.059 -0.041 0.000 1.236 6041 L HN 0.863 nan 8.230 nan 0.000 0.415 6042 C N 5.512 124.894 119.300 0.137 0.000 2.351 6042 C HA 0.631 5.091 4.460 -0.000 0.000 0.326 6042 C C -1.121 174.066 174.990 0.329 0.000 1.272 6042 C CA -0.536 58.579 59.018 0.162 0.000 1.650 6042 C CB 0.182 28.007 27.740 0.141 0.000 2.257 6042 C HN 0.797 nan 8.230 nan 0.000 0.505 6043 Y N 4.536 124.893 120.300 0.095 0.000 2.338 6043 Y HA 0.715 5.265 4.550 -0.000 0.000 0.333 6043 Y C -0.034 175.822 175.900 -0.073 0.000 0.968 6043 Y CA 0.061 58.194 58.100 0.056 0.000 1.123 6043 Y CB 1.463 39.988 38.460 0.109 0.000 1.165 6043 Y HN 1.031 nan 8.280 nan 0.000 0.452 6044 G N 3.567 111.966 108.800 -0.668 0.000 2.667 6044 G HA2 0.274 4.234 3.960 -0.000 0.000 0.294 6044 G HA3 0.274 4.234 3.960 -0.000 0.000 0.294 6044 G C -0.880 173.853 174.900 -0.279 0.000 1.467 6044 G CA -0.805 43.971 45.100 -0.540 0.000 0.852 6044 G HN 0.764 nan 8.290 nan 0.000 0.521 6045 N N -0.675 117.888 118.700 -0.228 0.000 2.708 6045 N HA -0.062 4.678 4.740 -0.000 0.000 0.251 6045 N C 1.568 176.989 175.510 -0.149 0.000 1.017 6045 N CA 2.584 55.571 53.050 -0.106 0.000 0.742 6045 N CB -0.872 37.638 38.487 0.038 0.000 0.943 6045 N HN 2.423 nan 8.380 nan 0.000 0.539 6046 G N -2.327 106.287 108.800 -0.310 0.000 2.166 6046 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 6046 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 6046 G C 0.016 174.823 174.900 -0.154 0.000 0.986 6046 G CA 0.937 45.929 45.100 -0.179 0.000 0.683 6046 G HN 0.425 nan 8.290 nan 0.000 0.527 6047 M N -0.780 118.706 119.600 -0.190 0.000 2.598 6047 M HA 0.683 5.163 4.480 -0.000 0.000 0.317 6047 M C -0.383 175.950 176.300 0.056 0.000 1.179 6047 M CA -1.291 53.979 55.300 -0.050 0.000 0.936 6047 M CB 1.625 34.188 32.600 -0.062 0.000 1.713 6047 M HN 0.039 nan 8.290 nan 0.000 0.460 6048 F N 2.148 122.249 119.950 0.250 0.000 2.482 6048 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 6048 F C -0.564 175.310 175.800 0.122 0.000 1.115 6048 F CA -1.025 57.125 58.000 0.250 0.000 0.955 6048 F CB 1.780 40.921 39.000 0.235 0.000 1.136 6048 F HN 0.342 nan 8.300 nan 0.000 0.452 6049 L N 4.850 126.284 121.223 0.353 0.000 2.446 6049 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 6049 L C -1.180 175.670 176.870 -0.034 0.000 0.975 6049 L CA -0.125 54.791 54.840 0.125 0.000 0.848 6049 L CB 1.591 43.851 42.059 0.335 0.000 1.225 6049 L HN 0.688 nan 8.230 nan 0.000 0.410 6050 Q N 2.513 122.107 119.800 -0.343 0.000 2.397 6050 Q HA 0.703 5.043 4.340 -0.000 0.000 0.275 6050 Q C -1.519 174.320 176.000 -0.268 0.000 1.090 6050 Q CA -0.586 55.023 55.803 -0.323 0.000 0.809 6050 Q CB 2.367 30.877 28.738 -0.380 0.000 1.362 6050 Q HN 0.636 nan 8.270 nan 0.000 0.431 6051 T N 2.917 117.337 114.554 -0.224 0.000 2.876 6051 T HA 0.661 5.011 4.350 -0.000 0.000 0.289 6051 T C -1.474 173.143 174.700 -0.138 0.000 1.014 6051 T CA -0.496 61.481 62.100 -0.205 0.000 0.986 6051 T CB 0.711 69.313 68.868 -0.444 0.000 1.021 6051 T HN 0.529 nan 8.240 nan 0.000 0.458 6052 L N 3.773 124.991 121.223 -0.008 0.000 2.410 6052 L HA 0.619 4.959 4.340 -0.000 0.000 0.270 6052 L C -0.269 176.635 176.870 0.057 0.000 0.983 6052 L CA -0.852 54.017 54.840 0.048 0.000 0.822 6052 L CB 2.295 44.431 42.059 0.129 0.000 1.285 6052 L HN 0.651 nan 8.230 nan 0.000 0.409 6053 E N 1.304 121.548 120.200 0.073 0.000 2.227 6053 E HA 0.817 5.167 4.350 -0.000 0.000 0.268 6053 E C -0.176 176.472 176.600 0.080 0.000 0.907 6053 E CA -0.580 55.865 56.400 0.076 0.000 0.786 6053 E CB 2.870 32.638 29.700 0.112 0.000 1.191 6053 E HN 0.780 nan 8.360 nan 0.000 0.411 6054 G N 1.960 110.805 108.800 0.074 0.000 2.398 6054 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.251 6054 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.251 6054 G C -1.568 173.403 174.900 0.119 0.000 1.277 6054 G CA -0.888 44.264 45.100 0.086 0.000 0.927 6054 G HN 0.595 nan 8.290 nan 0.000 0.477 6055 D N -0.515 119.957 120.400 0.120 0.000 2.372 6055 D HA 0.420 5.060 4.640 -0.000 0.000 0.243 6055 D C 1.635 178.028 176.300 0.156 0.000 1.121 6055 D CA -0.135 53.950 54.000 0.141 0.000 0.898 6055 D CB 1.153 42.010 40.800 0.095 0.000 1.202 6055 D HN 0.580 nan 8.370 nan 0.000 0.428 6056 R N 1.827 122.405 120.500 0.131 0.000 2.080 6056 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 6056 R C 2.007 178.344 176.300 0.062 0.000 1.137 6056 R CA 2.089 58.194 56.100 0.008 0.000 0.943 6056 R CB -0.156 30.001 30.300 -0.239 0.000 0.846 6056 R HN 0.732 nan 8.270 nan 0.000 0.431 6057 Q N -0.063 119.758 119.800 0.036 0.000 2.046 6057 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 6057 Q C 1.614 177.641 176.000 0.044 0.000 0.975 6057 Q CA 1.428 57.245 55.803 0.023 0.000 0.836 6057 Q CB 0.139 28.888 28.738 0.019 0.000 0.896 6057 Q HN 0.137 nan 8.270 nan 0.000 0.428 6058 K N -0.007 120.431 120.400 0.063 0.000 2.057 6058 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 6058 K C 2.156 178.811 176.600 0.091 0.000 1.050 6058 K CA 1.099 57.426 56.287 0.067 0.000 0.935 6058 K CB -0.581 31.960 32.500 0.067 0.000 0.715 6058 K HN 0.158 nan 8.250 nan 0.000 0.439 6059 V N 1.627 121.620 119.914 0.130 0.000 2.343 6059 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 6059 V C 2.302 178.500 176.094 0.173 0.000 1.051 6059 V CA 1.849 64.256 62.300 0.179 0.000 1.036 6059 V CB -0.486 31.493 31.823 0.261 0.000 0.654 6059 V HN 0.248 nan 8.190 nan 0.000 0.451 6060 S N -0.384 115.387 115.700 0.119 0.000 2.368 6060 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 6060 S C 1.895 176.534 174.600 0.065 0.000 1.030 6060 S CA 1.593 59.814 58.200 0.034 0.000 0.999 6060 S CB -0.281 62.869 63.200 -0.082 0.000 0.844 6060 S HN 0.712 nan 8.310 nan 0.000 0.459 6061 E N 0.566 120.794 120.200 0.047 0.000 2.106 6061 E HA -0.084 4.265 4.350 -0.000 0.000 0.192 6061 E C 2.028 178.649 176.600 0.036 0.000 0.984 6061 E CA 1.327 57.745 56.400 0.029 0.000 0.806 6061 E CB -0.284 29.429 29.700 0.021 0.000 0.750 6061 E HN 0.386 nan 8.360 nan 0.000 0.458 6062 T N 0.443 115.037 114.554 0.066 0.000 2.821 6062 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 6062 T C 1.533 176.269 174.700 0.061 0.000 1.046 6062 T CA 0.989 63.126 62.100 0.062 0.000 1.139 6062 T CB -0.334 68.587 68.868 0.088 0.000 0.871 6062 T HN 0.250 nan 8.240 nan 0.000 0.454 6063 Y N 2.123 122.398 120.300 -0.042 0.000 2.200 6063 Y HA 0.031 4.581 4.550 -0.000 0.000 0.290 6063 Y C 2.471 178.299 175.900 -0.120 0.000 1.137 6063 Y CA 0.677 58.707 58.100 -0.118 0.000 1.163 6063 Y CB -0.742 37.647 38.460 -0.119 0.000 0.988 6063 Y HN 0.176 nan 8.280 nan 0.000 0.518 6064 A N 0.572 123.330 122.820 -0.104 0.000 1.933 6064 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 6064 A C 2.354 179.834 177.584 -0.173 0.000 1.175 6064 A CA 1.671 53.604 52.037 -0.174 0.000 0.628 6064 A CB -0.530 18.430 19.000 -0.067 0.000 0.814 6064 A HN 0.506 nan 8.150 nan 0.000 0.444 6065 R N -0.673 119.760 120.500 -0.111 0.000 2.073 6065 R HA 0.023 4.363 4.340 -0.000 0.000 0.229 6065 R C 1.988 178.227 176.300 -0.102 0.000 1.120 6065 R CA 1.422 57.472 56.100 -0.083 0.000 0.967 6065 R CB -0.469 29.805 30.300 -0.044 0.000 0.862 6065 R HN 0.568 nan 8.270 nan 0.000 0.436 6066 I N 1.200 121.687 120.570 -0.139 0.000 2.264 6066 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 6066 I C 2.144 178.230 176.117 -0.052 0.000 1.111 6066 I CA 1.231 62.461 61.300 -0.117 0.000 1.382 6066 I CB -0.243 37.664 38.000 -0.155 0.000 1.060 6066 I HN 0.160 nan 8.210 nan 0.000 0.418 6067 L N 0.394 121.442 121.223 -0.291 0.000 2.265 6067 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 6067 L C 2.125 178.924 176.870 -0.119 0.000 1.117 6067 L CA 1.250 55.914 54.840 -0.294 0.000 0.782 6067 L CB -0.417 41.370 42.059 -0.452 0.000 0.914 6067 L HN 0.226 nan 8.230 nan 0.000 0.441 6068 K N -0.963 119.394 120.400 -0.072 0.000 2.426 6068 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 6068 K C 0.401 177.014 176.600 0.022 0.000 1.028 6068 K CA -0.131 56.137 56.287 -0.031 0.000 1.047 6068 K CB 0.125 32.600 32.500 -0.041 0.000 0.821 6068 K HN 0.102 nan 8.250 nan 0.000 0.513 6069 D N 2.116 122.560 120.400 0.073 0.000 2.371 6069 D HA 0.008 4.648 4.640 -0.000 0.000 0.256 6069 D C -1.569 174.845 176.300 0.189 0.000 1.193 6069 D CA -1.762 52.292 54.000 0.091 0.000 0.881 6069 D CB 1.414 42.221 40.800 0.011 0.000 1.143 6069 D HN -0.008 nan 8.370 nan 0.000 0.473 6070 P HA -0.015 nan 4.420 nan 0.000 0.237 6070 P C 0.819 178.233 177.300 0.190 0.000 1.178 6070 P CA 0.287 63.468 63.100 0.136 0.000 0.766 6070 P CB 0.338 32.083 31.700 0.075 0.000 0.876 6071 R N -0.339 120.274 120.500 0.188 0.000 2.339 6071 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 6071 R C 0.853 177.370 176.300 0.363 0.000 1.018 6071 R CA 0.378 56.596 56.100 0.196 0.000 1.036 6071 R CB -0.457 29.896 30.300 0.089 0.000 0.899 6071 R HN 0.600 nan 8.270 nan 0.000 0.473 6072 H N -2.962 116.231 119.070 0.206 0.000 2.948 6072 H HA 0.430 4.986 4.556 -0.000 0.000 0.315 6072 H C -0.992 174.470 175.328 0.223 0.000 1.360 6072 H CA -1.351 54.840 56.048 0.237 0.000 1.125 6072 H CB 1.159 31.106 29.762 0.309 0.000 1.844 6072 H HN 0.110 nan 8.280 nan 0.000 0.529 6073 H N -2.583 116.482 119.070 -0.008 0.000 2.902 6073 H HA 0.508 5.064 4.556 -0.000 0.000 0.297 6073 H C -0.684 174.603 175.328 -0.070 0.000 1.406 6073 H CA -0.653 55.325 56.048 -0.118 0.000 1.134 6073 H CB 0.860 30.611 29.762 -0.018 0.000 1.833 6073 H HN 0.738 nan 8.280 nan 0.000 0.527 6074 S N -1.453 114.291 115.700 0.072 0.000 3.682 6074 S HA -0.098 4.372 4.470 -0.000 0.000 0.354 6074 S C 0.398 175.001 174.600 0.005 0.000 1.034 6074 S CA 0.410 58.640 58.200 0.051 0.000 1.084 6074 S CB -1.979 61.272 63.200 0.084 0.000 0.903 6074 S HN 1.075 nan 8.310 nan 0.000 0.470 6075 A N 0.861 123.668 122.820 -0.023 0.000 2.462 6075 A HA 0.510 4.830 4.320 -0.000 0.000 0.243 6075 A C 0.446 178.114 177.584 0.140 0.000 1.076 6075 A CA 0.175 52.257 52.037 0.075 0.000 0.773 6075 A CB 0.371 19.356 19.000 -0.024 0.000 1.010 6075 A HN 0.549 nan 8.150 nan 0.000 0.493 6076 E N 1.500 121.831 120.200 0.218 0.000 2.246 6076 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 6076 E C -1.124 175.601 176.600 0.209 0.000 0.880 6076 E CA -0.433 56.067 56.400 0.167 0.000 0.762 6076 E CB 1.872 31.633 29.700 0.102 0.000 1.180 6076 E HN 0.650 nan 8.360 nan 0.000 0.416 6077 I N 2.993 123.646 120.570 0.139 0.000 2.496 6077 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 6077 I C 0.987 177.151 176.117 0.079 0.000 1.080 6077 I CA 0.040 61.385 61.300 0.075 0.000 1.404 6077 I CB 0.916 38.895 38.000 -0.035 0.000 1.403 6077 I HN 0.453 nan 8.210 nan 0.000 0.539 6078 V N 4.457 124.425 119.914 0.090 0.000 2.788 6078 V HA 0.135 4.255 4.120 -0.000 0.000 0.241 6078 V C 0.473 176.605 176.094 0.065 0.000 1.083 6078 V CA 0.811 63.153 62.300 0.070 0.000 1.103 6078 V CB 0.124 31.987 31.823 0.067 0.000 0.800 6078 V HN 0.871 nan 8.190 nan 0.000 0.476 6079 E N -1.139 119.108 120.200 0.079 0.000 2.388 6079 E HA 0.368 4.718 4.350 -0.000 0.000 0.282 6079 E C -2.239 174.444 176.600 0.139 0.000 1.026 6079 E CA -0.603 55.847 56.400 0.083 0.000 0.820 6079 E CB 2.313 32.042 29.700 0.048 0.000 1.226 6079 E HN 0.011 nan 8.360 nan 0.000 0.432 6080 F N 4.145 124.087 119.950 -0.013 0.000 2.787 6080 F HA 0.433 4.960 4.527 -0.000 0.000 0.340 6080 F C -1.546 174.274 175.800 0.033 0.000 1.232 6080 F CA -0.211 57.788 58.000 -0.002 0.000 1.051 6080 F CB 0.860 39.834 39.000 -0.043 0.000 1.330 6080 F HN 0.502 nan 8.300 nan 0.000 0.522 6081 K N 4.302 124.514 120.400 -0.314 0.000 2.555 6081 K HA 0.900 5.220 4.320 -0.000 0.000 0.279 6081 K C -1.717 174.741 176.600 -0.236 0.000 0.986 6081 K CA -1.212 54.994 56.287 -0.136 0.000 0.880 6081 K CB 1.662 34.110 32.500 -0.087 0.000 1.474 6081 K HN 0.560 nan 8.250 nan 0.000 0.433 6082 A N 1.744 124.445 122.820 -0.197 0.000 2.371 6082 A HA 0.605 4.925 4.320 -0.000 0.000 0.257 6082 A C 0.150 177.542 177.584 -0.320 0.000 1.089 6082 A CA -0.730 51.010 52.037 -0.494 0.000 0.794 6082 A CB -0.270 18.483 19.000 -0.412 0.000 1.029 6082 A HN 0.728 nan 8.150 nan 0.000 0.488 6083 I N -3.070 117.308 120.570 -0.320 0.000 2.828 6083 I HA 0.825 4.995 4.170 -0.000 0.000 0.302 6083 I C 0.553 176.570 176.117 -0.168 0.000 1.101 6083 I CA -0.451 60.724 61.300 -0.208 0.000 1.031 6083 I CB 1.749 39.647 38.000 -0.170 0.000 1.231 6083 I HN 0.616 nan 8.210 nan 0.000 0.427 6084 E N 3.944 124.070 120.200 -0.124 0.000 2.112 6084 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 6084 E C 0.508 177.064 176.600 -0.074 0.000 0.979 6084 E CA 1.375 57.719 56.400 -0.092 0.000 0.814 6084 E CB -0.119 29.536 29.700 -0.074 0.000 0.762 6084 E HN 0.864 nan 8.360 nan 0.000 0.460 6085 E N -1.667 118.491 120.200 -0.070 0.000 2.413 6085 E HA 0.553 4.903 4.350 -0.000 0.000 0.277 6085 E C -0.959 175.614 176.600 -0.046 0.000 0.958 6085 E CA -1.046 55.324 56.400 -0.051 0.000 0.779 6085 E CB 1.488 31.163 29.700 -0.042 0.000 1.278 6085 E HN 0.123 nan 8.360 nan 0.000 0.456 6086 R N 0.548 121.029 120.500 -0.032 0.000 2.539 6086 R HA 0.270 4.610 4.340 -0.000 0.000 0.275 6086 R C 0.174 176.428 176.300 -0.076 0.000 1.077 6086 R CA -0.026 56.063 56.100 -0.018 0.000 1.097 6086 R CB 0.987 31.291 30.300 0.006 0.000 1.018 6086 R HN 0.626 nan 8.270 nan 0.000 0.483 6087 T N 1.217 115.683 114.554 -0.147 0.000 3.046 6087 T HA 0.104 4.454 4.350 -0.000 0.000 0.242 6087 T C 0.242 174.402 174.700 -0.900 0.000 1.018 6087 T CA 0.654 62.472 62.100 -0.469 0.000 1.131 6087 T CB 0.186 68.691 68.868 -0.605 0.000 0.904 6087 T HN 0.360 nan 8.240 nan 0.000 0.459 6088 F N 1.824 121.531 119.950 -0.406 0.000 2.660 6088 F HA 0.460 4.987 4.527 -0.000 0.000 0.342 6088 F C 1.079 176.770 175.800 -0.182 0.000 1.195 6088 F CA -0.708 56.909 58.000 -0.640 0.000 1.300 6088 F CB -0.899 37.888 39.000 -0.354 0.000 1.616 6088 F HN 0.083 nan 8.300 nan 0.000 0.592 6089 I N -0.072 120.482 120.570 -0.026 0.000 2.193 6089 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 6089 I C 2.002 178.161 176.117 0.071 0.000 1.084 6089 I CA 0.825 62.159 61.300 0.057 0.000 1.365 6089 I CB -0.361 37.649 38.000 0.016 0.000 1.064 6089 I HN 0.274 nan 8.210 nan 0.000 0.410 6090 N N 0.020 118.754 118.700 0.058 0.000 2.182 6090 N HA -0.191 4.549 4.740 -0.000 0.000 0.192 6090 N C -0.087 175.100 175.510 -0.538 0.000 1.007 6090 N CA 1.230 54.026 53.050 -0.424 0.000 0.873 6090 N CB -0.124 37.714 38.487 -1.082 0.000 0.998 6090 N HN 0.390 nan 8.380 nan 0.000 0.436 6091 W N -0.556 120.867 121.300 0.204 0.000 2.936 6091 W HA 0.203 4.863 4.660 -0.000 0.000 0.338 6091 W C 1.245 177.828 176.519 0.108 0.000 1.121 6091 W CA -0.753 56.673 57.345 0.135 0.000 1.209 6091 W CB 0.830 30.372 29.460 0.136 0.000 1.420 6091 W HN -0.106 nan 8.180 nan 0.000 0.516 6092 S N 1.178 117.053 115.700 0.292 0.000 2.399 6092 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 6092 S C 0.523 175.231 174.600 0.181 0.000 1.022 6092 S CA 1.108 59.418 58.200 0.184 0.000 0.983 6092 S CB 0.171 63.451 63.200 0.133 0.000 0.803 6092 S HN 0.419 nan 8.310 nan 0.000 0.480 6093 M N 0.216 119.947 119.600 0.219 0.000 2.361 6093 M HA 0.507 4.987 4.480 -0.000 0.000 0.274 6093 M C -1.911 174.433 176.300 0.073 0.000 1.035 6093 M CA -0.686 54.693 55.300 0.131 0.000 0.907 6093 M CB 1.868 34.505 32.600 0.061 0.000 1.971 6093 M HN 0.144 nan 8.290 nan 0.000 0.494 6094 R N 3.529 124.025 120.500 -0.006 0.000 2.534 6094 R HA 0.825 5.165 4.340 -0.000 0.000 0.301 6094 R C -2.046 174.150 176.300 -0.173 0.000 0.961 6094 R CA -0.460 55.486 56.100 -0.257 0.000 0.871 6094 R CB 1.536 31.511 30.300 -0.542 0.000 1.170 6094 R HN 0.916 nan 8.270 nan 0.000 0.446 6095 L N 4.745 125.859 121.223 -0.183 0.000 2.309 6095 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 6095 L C -1.080 175.724 176.870 -0.109 0.000 1.036 6095 L CA -0.979 53.803 54.840 -0.096 0.000 0.806 6095 L CB 1.635 43.656 42.059 -0.064 0.000 1.220 6095 L HN 0.438 nan 8.230 nan 0.000 0.429 6096 V N 4.537 124.424 119.914 -0.045 0.000 2.443 6096 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 6096 V C -0.537 175.560 176.094 0.005 0.000 1.021 6096 V CA -0.611 61.653 62.300 -0.059 0.000 0.848 6096 V CB 1.643 33.415 31.823 -0.085 0.000 0.998 6096 V HN 0.730 nan 8.190 nan 0.000 0.424 6097 Q N 3.927 123.728 119.800 0.002 0.000 2.390 6097 Q HA 0.436 4.776 4.340 -0.000 0.000 0.249 6097 Q C 0.916 176.902 176.000 -0.022 0.000 0.996 6097 Q CA -0.400 55.437 55.803 0.056 0.000 0.899 6097 Q CB 1.650 30.440 28.738 0.088 0.000 1.216 6097 Q HN 0.700 nan 8.270 nan 0.000 0.465 6098 L N 1.413 122.585 121.223 -0.084 0.000 2.129 6098 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 6098 L C 2.044 178.876 176.870 -0.064 0.000 1.087 6098 L CA 1.380 56.150 54.840 -0.117 0.000 0.757 6098 L CB -0.530 41.399 42.059 -0.217 0.000 0.896 6098 L HN 0.823 nan 8.230 nan 0.000 0.434 6099 G N -0.355 108.422 108.800 -0.038 0.000 2.448 6099 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 6099 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 6099 G C 1.379 176.290 174.900 0.017 0.000 1.127 6099 G CA 0.399 45.501 45.100 0.003 0.000 0.766 6099 G HN 0.470 nan 8.290 nan 0.000 0.552 6100 E N -0.536 119.668 120.200 0.006 0.000 2.479 6100 E HA 0.215 4.565 4.350 -0.000 0.000 0.193 6100 E C 0.932 177.516 176.600 -0.026 0.000 1.049 6100 E CA -0.356 56.039 56.400 -0.009 0.000 0.870 6100 E CB 0.217 29.898 29.700 -0.033 0.000 0.944 6100 E HN 0.419 nan 8.360 nan 0.000 0.492 6101 M N 0.860 120.440 119.600 -0.034 0.000 2.197 6101 M HA 0.077 4.557 4.480 -0.000 0.000 0.305 6101 M C 0.153 176.436 176.300 -0.028 0.000 1.162 6101 M CA -0.515 54.761 55.300 -0.041 0.000 1.099 6101 M CB 0.540 33.106 32.600 -0.057 0.000 1.430 6101 M HN -0.202 nan 8.290 nan 0.000 0.481 6102 D N 0.256 120.639 120.400 -0.028 0.000 2.382 6102 D HA 0.001 4.641 4.640 -0.000 0.000 0.259 6102 D C 0.999 177.291 176.300 -0.013 0.000 1.224 6102 D CA 0.422 54.410 54.000 -0.019 0.000 0.894 6102 D CB 0.864 41.653 40.800 -0.020 0.000 1.127 6102 D HN 0.560 nan 8.370 nan 0.000 0.487 6103 S N 3.127 118.823 115.700 -0.007 0.000 2.389 6103 S HA -0.292 4.178 4.470 -0.000 0.000 0.231 6103 S C 1.542 176.144 174.600 0.003 0.000 1.052 6103 S CA 1.909 60.108 58.200 -0.001 0.000 1.053 6103 S CB -0.257 62.944 63.200 0.002 0.000 0.886 6103 S HN 0.742 nan 8.310 nan 0.000 0.456 6104 D N -1.166 119.235 120.400 0.001 0.000 2.234 6104 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 6104 D C 1.640 177.941 176.300 0.002 0.000 0.962 6104 D CA 1.201 55.202 54.000 0.003 0.000 0.855 6104 D CB -0.073 40.726 40.800 -0.001 0.000 0.951 6104 D HN 0.424 nan 8.370 nan 0.000 0.500 6105 T N 1.059 115.610 114.554 -0.005 0.000 2.812 6105 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 6105 T C 1.979 176.678 174.700 -0.002 0.000 1.042 6105 T CA 0.391 62.484 62.100 -0.011 0.000 1.140 6105 T CB 0.062 68.915 68.868 -0.025 0.000 0.870 6105 T HN 0.243 nan 8.240 nan 0.000 0.445 6106 I N 0.592 121.164 120.570 0.004 0.000 2.500 6106 I HA -0.056 4.114 4.170 -0.000 0.000 0.252 6106 I C 2.692 178.859 176.117 0.084 0.000 1.142 6106 I CA 1.010 62.330 61.300 0.034 0.000 1.451 6106 I CB -0.175 37.834 38.000 0.015 0.000 1.093 6106 I HN 0.107 nan 8.210 nan 0.000 0.430 6107 R N 0.889 121.421 120.500 0.053 0.000 2.073 6107 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 6107 R C 2.470 178.806 176.300 0.061 0.000 1.134 6107 R CA 1.572 57.706 56.100 0.057 0.000 0.952 6107 R CB -0.226 30.092 30.300 0.031 0.000 0.850 6107 R HN 0.343 nan 8.270 nan 0.000 0.433 6108 R N 0.093 120.616 120.500 0.039 0.000 2.091 6108 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 6108 R C 2.345 178.668 176.300 0.039 0.000 1.136 6108 R CA 1.415 57.529 56.100 0.022 0.000 0.959 6108 R CB -0.380 29.922 30.300 0.003 0.000 0.856 6108 R HN 0.182 nan 8.270 nan 0.000 0.437 6109 L N 1.068 122.343 121.223 0.087 0.000 2.056 6109 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 6109 L C 2.414 179.516 176.870 0.386 0.000 1.078 6109 L CA 1.667 56.612 54.840 0.175 0.000 0.749 6109 L CB -0.467 41.657 42.059 0.108 0.000 0.901 6109 L HN 0.012 nan 8.230 nan 0.000 0.433 6110 R N -0.276 120.459 120.500 0.392 0.000 2.096 6110 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 6110 R C 2.150 178.552 176.300 0.170 0.000 1.127 6110 R CA 1.716 58.023 56.100 0.345 0.000 0.968 6110 R CB -0.481 29.977 30.300 0.264 0.000 0.861 6110 R HN 0.461 nan 8.270 nan 0.000 0.440 6111 L N 0.585 121.870 121.223 0.103 0.000 2.095 6111 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 6111 L C 2.764 179.630 176.870 -0.007 0.000 1.080 6111 L CA 1.190 56.054 54.840 0.039 0.000 0.759 6111 L CB -0.434 41.636 42.059 0.018 0.000 0.914 6111 L HN 0.158 nan 8.230 nan 0.000 0.439 6112 K N 0.236 120.596 120.400 -0.067 0.000 2.074 6112 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 6112 K C 1.057 177.447 176.600 -0.350 0.000 1.048 6112 K CA 1.840 57.956 56.287 -0.286 0.000 0.926 6112 K CB -0.083 32.113 32.500 -0.507 0.000 0.713 6112 K HN 0.308 nan 8.250 nan 0.000 0.444 6113 Y N -0.001 120.382 120.300 0.139 0.000 2.681 6113 Y HA 0.189 4.739 4.550 -0.000 0.000 0.267 6113 Y C -0.113 175.811 175.900 0.040 0.000 1.166 6113 Y CA -0.649 57.520 58.100 0.115 0.000 1.209 6113 Y CB 0.981 39.561 38.460 0.201 0.000 1.161 6113 Y HN 0.016 nan 8.280 nan 0.000 0.534 6114 S N -0.605 115.162 115.700 0.111 0.000 2.547 6114 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 6114 S C -2.867 171.744 174.600 0.017 0.000 1.150 6114 S CA -1.133 57.091 58.200 0.040 0.000 0.850 6114 S CB 2.070 65.257 63.200 -0.021 0.000 1.118 6114 S HN -0.085 nan 8.310 nan 0.000 0.461 6115 P HA 0.351 nan 4.420 nan 0.000 0.262 6115 P C 0.344 177.637 177.300 -0.011 0.000 1.304 6115 P CA 0.087 63.185 63.100 -0.002 0.000 0.859 6115 P CB 0.091 31.789 31.700 -0.002 0.000 1.310 6116 A N 0.410 123.217 122.820 -0.021 0.000 2.286 6116 A HA 0.591 4.911 4.320 -0.000 0.000 0.286 6116 A C 1.454 179.034 177.584 -0.007 0.000 1.097 6116 A CA 0.037 52.058 52.037 -0.027 0.000 0.821 6116 A CB 0.606 19.571 19.000 -0.059 0.000 1.076 6116 A HN 0.071 nan 8.150 nan 0.000 0.490 6117 A N 0.430 123.246 122.820 -0.007 0.000 2.169 6117 A HA 0.407 4.727 4.320 -0.000 0.000 0.212 6117 A C 1.124 178.717 177.584 0.015 0.000 1.153 6117 A CA 1.572 53.612 52.037 0.005 0.000 0.756 6117 A CB -0.521 18.480 19.000 0.000 0.000 0.813 6117 A HN 1.456 nan 8.150 nan 0.000 0.471 6118 T N -5.650 108.912 114.554 0.012 0.000 2.778 6118 T HA 0.517 4.867 4.350 -0.000 0.000 0.293 6118 T C -0.645 174.090 174.700 0.057 0.000 1.144 6118 T CA -0.744 61.380 62.100 0.039 0.000 1.010 6118 T CB 0.571 69.450 68.868 0.020 0.000 1.325 6118 T HN 0.201 nan 8.240 nan 0.000 0.515 6119 F N 2.307 122.212 119.950 -0.075 0.000 2.506 6119 F HA 0.372 4.899 4.527 -0.000 0.000 0.369 6119 F C 0.268 175.995 175.800 -0.121 0.000 1.114 6119 F CA -0.393 57.537 58.000 -0.117 0.000 1.121 6119 F CB -0.313 38.619 39.000 -0.113 0.000 1.104 6119 F HN 0.498 nan 8.300 nan 0.000 0.564 6120 Q N 8.695 128.128 119.800 -0.611 0.000 2.891 6120 Q HA 0.177 4.517 4.340 -0.000 0.000 0.242 6120 Q C -1.895 173.757 176.000 -0.580 0.000 0.959 6120 Q CA -1.684 53.805 55.803 -0.523 0.000 0.707 6120 Q CB 1.489 30.078 28.738 -0.250 0.000 1.283 6120 Q HN 0.403 nan 8.270 nan 0.000 0.480 6121 P HA -0.238 nan 4.420 nan 0.000 0.216 6121 P C 0.710 177.858 177.300 -0.253 0.000 1.150 6121 P CA 1.186 63.977 63.100 -0.514 0.000 0.843 6121 P CB 0.319 31.750 31.700 -0.447 0.000 0.787 6122 R N 0.496 120.873 120.500 -0.205 0.000 2.249 6122 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 6122 R C 2.215 178.460 176.300 -0.092 0.000 1.121 6122 R CA 1.651 57.685 56.100 -0.110 0.000 0.997 6122 R CB -0.655 29.595 30.300 -0.084 0.000 0.867 6122 R HN 0.361 nan 8.270 nan 0.000 0.465 6123 S N -0.797 114.830 115.700 -0.122 0.000 2.577 6123 S HA 0.191 4.661 4.470 -0.000 0.000 0.219 6123 S C 0.576 175.137 174.600 -0.066 0.000 0.962 6123 S CA -0.373 57.778 58.200 -0.082 0.000 0.921 6123 S CB 0.230 63.378 63.200 -0.086 0.000 0.789 6123 S HN 0.022 nan 8.310 nan 0.000 0.497 6124 M N 2.303 121.856 119.600 -0.078 0.000 2.508 6124 M HA 0.407 4.887 4.480 -0.000 0.000 0.327 6124 M C 0.287 176.581 176.300 -0.009 0.000 1.160 6124 M CA -0.648 54.627 55.300 -0.042 0.000 0.980 6124 M CB 2.248 34.801 32.600 -0.079 0.000 1.693 6124 M HN 0.263 nan 8.290 nan 0.000 0.452 6125 T N -0.935 113.633 114.554 0.024 0.000 2.770 6125 T HA 0.529 4.878 4.350 -0.000 0.000 0.281 6125 T C 1.122 175.851 174.700 0.048 0.000 0.981 6125 T CA -0.272 61.849 62.100 0.036 0.000 0.955 6125 T CB 1.012 69.909 68.868 0.048 0.000 1.060 6125 T HN 0.701 nan 8.240 nan 0.000 0.531 6126 A N 0.375 123.226 122.820 0.051 0.000 1.902 6126 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 6126 A C 2.646 180.291 177.584 0.102 0.000 1.181 6126 A CA 2.050 54.127 52.037 0.066 0.000 0.623 6126 A CB -1.847 17.179 19.000 0.044 0.000 0.818 6126 A HN 1.146 nan 8.150 nan 0.000 0.443 6127 E N -0.293 119.960 120.200 0.088 0.000 2.077 6127 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 6127 E C 1.953 178.623 176.600 0.116 0.000 0.989 6127 E CA 1.622 58.095 56.400 0.122 0.000 0.800 6127 E CB -0.795 28.962 29.700 0.095 0.000 0.746 6127 E HN 0.854 nan 8.360 nan 0.000 0.452 6128 Q N -0.849 119.004 119.800 0.088 0.000 2.079 6128 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 6128 Q C 2.544 178.546 176.000 0.004 0.000 0.974 6128 Q CA 1.528 57.364 55.803 0.055 0.000 0.840 6128 Q CB -0.391 28.434 28.738 0.145 0.000 0.898 6128 Q HN 0.679 nan 8.270 nan 0.000 0.430 6129 C N -0.051 119.292 119.300 0.071 0.000 2.429 6129 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 6129 C C 2.405 177.488 174.990 0.156 0.000 1.262 6129 C CA 0.435 59.519 59.018 0.108 0.000 1.733 6129 C CB -0.998 26.795 27.740 0.089 0.000 2.010 6129 C HN 0.542 nan 8.230 nan 0.000 0.483 6130 F N 1.989 121.958 119.950 0.031 0.000 2.102 6130 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 6130 F C 2.557 178.374 175.800 0.029 0.000 1.105 6130 F CA 1.682 59.725 58.000 0.073 0.000 1.239 6130 F CB -0.487 38.544 39.000 0.051 0.000 0.991 6130 F HN 0.092 nan 8.300 nan 0.000 0.474 6131 R N -1.011 119.339 120.500 -0.251 0.000 2.092 6131 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 6131 R C 2.250 178.198 176.300 -0.586 0.000 1.119 6131 R CA 1.660 57.425 56.100 -0.557 0.000 0.970 6131 R CB -0.892 28.991 30.300 -0.695 0.000 0.864 6131 R HN 0.399 nan 8.270 nan 0.000 0.440 6132 F N 1.586 121.152 119.950 -0.640 0.000 2.075 6132 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 6132 F C 1.901 177.661 175.800 -0.066 0.000 1.113 6132 F CA 1.481 59.363 58.000 -0.197 0.000 1.218 6132 F CB -0.248 38.760 39.000 0.014 0.000 0.984 6132 F HN -0.118 nan 8.300 nan 0.000 0.472 6133 L N 0.271 121.544 121.223 0.082 0.000 2.042 6133 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 6133 L C 2.590 179.523 176.870 0.106 0.000 1.076 6133 L CA 1.895 56.776 54.840 0.068 0.000 0.749 6133 L CB -0.801 41.307 42.059 0.081 0.000 0.893 6133 L HN 0.161 nan 8.230 nan 0.000 0.432 6134 K N 0.327 120.674 120.400 -0.088 0.000 2.057 6134 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 6134 K C 1.951 178.519 176.600 -0.055 0.000 1.049 6134 K CA 1.403 57.574 56.287 -0.193 0.000 0.931 6134 K CB 0.037 32.172 32.500 -0.608 0.000 0.714 6134 K HN 0.321 nan 8.250 nan 0.000 0.440 6135 E N 0.489 120.624 120.200 -0.109 0.000 2.110 6135 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 6135 E C 2.060 178.605 176.600 -0.093 0.000 0.988 6135 E CA 0.989 57.348 56.400 -0.069 0.000 0.804 6135 E CB -0.004 29.681 29.700 -0.025 0.000 0.745 6135 E HN 0.352 nan 8.360 nan 0.000 0.458 6136 L N -0.102 121.027 121.223 -0.157 0.000 2.109 6136 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 6136 L C 2.518 179.386 176.870 -0.003 0.000 1.086 6136 L CA 0.963 55.714 54.840 -0.148 0.000 0.760 6136 L CB -0.455 41.468 42.059 -0.227 0.000 0.910 6136 L HN 0.189 nan 8.230 nan 0.000 0.437 6137 Y N 1.287 121.583 120.300 -0.006 0.000 2.181 6137 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 6137 Y C 2.142 178.095 175.900 0.087 0.000 1.146 6137 Y CA 1.676 59.840 58.100 0.107 0.000 1.164 6137 Y CB -0.205 38.373 38.460 0.197 0.000 0.982 6137 Y HN 0.199 nan 8.280 nan 0.000 0.515 6138 D N 0.433 120.835 120.400 0.004 0.000 2.350 6138 D HA -0.112 4.527 4.640 -0.000 0.000 0.216 6138 D C 1.246 177.489 176.300 -0.096 0.000 0.968 6138 D CA 1.519 55.465 54.000 -0.089 0.000 0.894 6138 D CB -0.333 40.461 40.800 -0.010 0.000 0.909 6138 D HN 0.675 nan 8.370 nan 0.000 0.520 6139 M N -1.907 117.642 119.600 -0.084 0.000 2.778 6139 M HA 0.342 4.822 4.480 -0.000 0.000 0.359 6139 M C 0.263 176.513 176.300 -0.083 0.000 1.216 6139 M CA -0.422 54.834 55.300 -0.074 0.000 0.935 6139 M CB 1.234 33.793 32.600 -0.069 0.000 1.330 6139 M HN -0.346 nan 8.290 nan 0.000 0.516 6140 S N 0.000 115.644 115.700 -0.094 0.000 2.498 6140 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 6140 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 6140 S CB 0.000 63.024 63.200 -0.294 0.000 0.593 6140 S HN 0.000 nan 8.310 nan 0.000 0.517